7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C13H22N4O — CID 64864472

IUPAC7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1nncn1C
InChIInChI=1S/C13H22N4O/c1-8(12-16-14-7-17(12)4)15-10-9-5-6-18-11(9)13(10,2)3/h7-11,15H,5-6H2,1-4H3
InChIKeyYVDDGXZLKLQEQH-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.28
Rot. Bonds3

About 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864472) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864472
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1nncn1C
InChIInChI=1S/C13H22N4O/c1-8(12-16-14-7-17(12)4)15-10-9-5-6-18-11(9)13(10,2)3/h7-11,15H,5-6H2,1-4H3
InChIKeyYVDDGXZLKLQEQH-UHFFFAOYSA-N
XLogP1.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864472) is 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC(NC1C2CCOC2C1(C)C)c1nncn1C.
What is the InChIKey of 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is YVDDGXZLKLQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-8(12-16-14-7-17(12)4)15-10-9-5-6-18-11(9)13(10,2)3/h7-11,15H,5-6H2,1-4H3.
What are the key properties of 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 250.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).